Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601GH02
Formula
Exact Mass
Calculate m/z
1853.987397
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XONILLRIDSIFMZ-QNBVJIPYSA-N
InChi (Click to copy)
InChI=1S/C85H151N3O40/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(100)88-47(48(97)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-115-79-67(109)65(107)71(54(41-93)121-79)122-81-69(111)76(62(104)52(39-91)117-81)126-82-68(110)75(61(103)51(38-90)118-82)125-78-58(87-46(5)96)74(124-80-66(108)64(106)59(101)44(3)116-80)72(55(42-94)120-78)123-83-70(112)77(63(105)53(40-92)119-83)128-85(84(113)114)36-49(98)57(86-45(4)95)73(127-85)60(102)50(99)37-89/h32,34,44,47-55,57-83,89-94,97-99,101-112H,6-31,33,35-43H2,1-5H3,(H,86,95)(H,87,96)(H,88,100)(H,113,114)/b34-32+/t44-,47+,48-,49+,50-,51-,52-,53-,54-,55-,57-,58-,59-,60-,61+,62+,63+,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79-,80-,81+,82-,83+,85+/m1/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
7
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1763.94
Topological Polar Surface Area
693.14
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
40
logP
8.51
Molar Refractivity
465.09
Admin
Created at
-
Updated at
26th Jul 2021